N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide

C23H28F2N2O4S — CID 91809401

IUPACN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2C3CC4CC2CC(F)(C4)C3)cc1F
InChIInChI=1S/C23H28F2N2O4S/c24-19-9-20(31-21-15-6-13-7-16(21)12-23(25,10-13)11-15)17(14-2-3-14)8-18(19)22(28)26-32(29,30)27-4-1-5-27/h8-9,13-16,21H,1-7,10-12H2,(H,26,28)
InChIKeyNNFRIVUWVWQBJZ-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.68
Rot. Bonds6

About N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide

N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide (PubChem CID 91809401) has the molecular formula C23H28F2N2O4S and a molecular weight of 466.55 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide
PubChem CID91809401
Molecular FormulaC23H28F2N2O4S
Molecular Weight466.55 g/mol
Exact Mass466.17
IUPAC NameN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2C3CC4CC2CC(F)(C4)C3)cc1F
InChIInChI=1S/C23H28F2N2O4S/c24-19-9-20(31-21-15-6-13-7-16(21)12-23(25,10-13)11-15)17(14-2-3-14)8-18(19)22(28)26-32(29,30)27-4-1-5-27/h8-9,13-16,21H,1-7,10-12H2,(H,26,28)
InChIKeyNNFRIVUWVWQBJZ-UHFFFAOYSA-N
XLogP3.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide (CID 91809401) is N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide is O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2C3CC4CC2CC(F)(C4)C3)cc1F.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide?
The InChIKey is NNFRIVUWVWQBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O4S/c24-19-9-20(31-21-15-6-13-7-16(21)12-23(25,10-13)11-15)17(14-2-3-14)8-18(19)22(28)26-32(29,30)27-4-1-5-27/h8-9,13-16,21H,1-7,10-12H2,(H,26,28).
What are the key properties of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide?
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide has a molecular weight of 466.55 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide is sourced from PubChem (CID 91809401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).